Crystallography Open Database

Information card for entry 4087719

Preview

Coordinates	4087719.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3 in manuscript
Formula	C52 H49 O8 P2 Rh
Calculated formula	C52 H49 O8 P2 Rh
SMILES	[RhH]1([P]2(Oc3cccc4C5CCC(c34)c3c(O[P]41Oc1c(cc(cc1Cc1c(O4)c(cc(c1)C)C)C)C)cccc53)Oc1c(cc(cc1Cc1c(O2)c(cc(c1)C)C)C)C)(C#[O])C#[O]
Title of publication	Synthesis of Adipic Aldehyde by n-Selective Hydroformylation of 4-Pentenal
Authors of publication	Mormul, Jaroslaw; Mulzer, Michael; Rosendahl, Tobias; Rominger, Frank; Limbach, Michael; Hofmann, Peter
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4102
a	11.2578 ± 0.0009 Å
b	11.0732 ± 0.0009 Å
c	37.106 ± 0.003 Å
α	90°
β	94.5295 ± 0.0018°
γ	90°
Cell volume	4611.2 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.082
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236942 (current)	2019-11-24	cif/ Adding structures of 4087718, 4087719, 4087720, 4087721 via cif-deposit CGI script.	4087719.cif